REMARK SPARTA+ Protein Chemical Shift Prediction Table REMARK REMARK All chemical shifts are reported in ppm: REMARK REMARK SS_SHIFT is the predicted secondary chemical shift. REMARK SHIFT is the predicted chemical shift. REMARK RC_SHIFT is the random coil chemical shift. REMARK HM_SHIFT is the ring current shift; a correction REMARK of 0.6 times this value is applied. REMARK EF_SHIFT is the adjustment for electric field effect, REMARK applied to proton shifts only. REMARK SIGMA is the estimated prediction error. REMARK REMARK Reference: REMARK Y. Shen and A. Bax: SPARTA+: a modest improvement in empirical NMR REMARK chemical shift prediction by means of an artificial neural network. REMARK J. Biomol. NMR 48, 13-22 (2010). DATA SOURCE 2bei_1_A DATA FIRST_RESID 3 DATA SEQUENCE SVRIREAKEG DCGDILRLIR ELAEFEKLXX XXKISEEALR ADGFGDNPFY DATA SEQUENCE HCLVAEILXX XXXXXGPCVV GYGIYYFIYS TWKGRTIYLE DIYVXPEYRG DATA SEQUENCE QGIGSKIIKK VAEVALDKGC SQFRLAVLDW NQRAXDLYKA LGAQDLTEAE DATA SEQUENCE GWHFFCFQGE ATRKLAG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.602 174.600 0.003 0.000 1.055 3 S CA 0.000 58.207 58.200 0.012 0.000 1.107 3 S CB 0.000 63.205 63.200 0.009 0.000 0.593 4 V N 1.657 121.571 119.914 -0.000 0.000 2.628 4 V HA 0.836 4.957 4.120 0.001 0.000 0.306 4 V C -0.082 176.007 176.094 -0.008 0.000 1.045 4 V CA -0.804 61.489 62.300 -0.012 0.000 0.905 4 V CB 1.663 33.478 31.823 -0.013 0.000 0.997 4 V HN 1.111 nan 8.190 nan 0.000 0.436 5 R N 3.853 124.347 120.500 -0.009 0.000 2.621 5 R HA 0.730 5.071 4.340 0.001 0.000 0.292 5 R C -1.626 174.675 176.300 0.002 0.000 0.969 5 R CA -0.792 55.307 56.100 -0.002 0.000 0.887 5 R CB 1.757 32.059 30.300 0.003 0.000 1.180 5 R HN 0.442 nan 8.270 nan 0.000 0.450 6 I N 3.835 124.407 120.570 0.004 0.000 2.331 6 I HA 0.435 4.606 4.170 0.001 0.000 0.292 6 I C 0.178 176.307 176.117 0.021 0.000 0.998 6 I CA -0.590 60.717 61.300 0.011 0.000 1.267 6 I CB 0.911 38.910 38.000 -0.002 0.000 1.386 6 I HN 0.829 nan 8.210 nan 0.000 0.476 7 R N 3.185 123.709 120.500 0.040 0.000 2.764 7 R HA 0.575 4.915 4.340 0.001 0.000 0.270 7 R C -0.794 175.553 176.300 0.079 0.000 1.014 7 R CA -0.958 55.173 56.100 0.051 0.000 0.904 7 R CB 1.496 31.824 30.300 0.047 0.000 1.236 7 R HN 0.383 nan 8.270 nan 0.000 0.466 8 E N 0.807 121.061 120.200 0.089 0.000 2.502 8 E HA 0.108 4.459 4.350 0.001 0.000 0.261 8 E C -0.051 176.630 176.600 0.135 0.000 0.974 8 E CA 0.356 56.825 56.400 0.115 0.000 0.936 8 E CB 0.669 30.439 29.700 0.116 0.000 0.926 8 E HN 0.567 nan 8.360 nan 0.000 0.459 9 A N 4.098 127.012 122.820 0.157 0.000 2.425 9 A HA 0.135 4.456 4.320 0.001 0.000 0.242 9 A C 0.046 177.863 177.584 0.388 0.000 1.077 9 A CA 0.244 52.423 52.037 0.237 0.000 0.781 9 A CB 0.465 19.617 19.000 0.255 0.000 1.020 9 A HN 0.531 nan 8.150 nan 0.000 0.494 10 K N 0.150 120.750 120.400 0.333 0.000 2.295 10 K HA 0.287 4.608 4.320 0.001 0.000 0.239 10 K C 0.552 177.063 176.600 -0.148 0.000 0.991 10 K CA -0.710 55.711 56.287 0.222 0.000 0.845 10 K CB 1.544 34.087 32.500 0.071 0.000 1.197 10 K HN 0.782 nan 8.250 nan 0.000 0.441 11 E N 0.555 120.329 120.200 -0.711 0.000 2.130 11 E HA -0.210 4.141 4.350 0.001 0.000 0.196 11 E C 1.704 178.075 176.600 -0.382 0.000 0.998 11 E CA 1.523 57.351 56.400 -0.953 0.000 0.806 11 E CB -0.146 29.117 29.700 -0.728 0.000 0.738 11 E HN 0.887 nan 8.360 nan 0.000 0.459 12 G N 1.288 109.962 108.800 -0.209 0.000 2.498 12 G HA2 -0.226 3.735 3.960 0.001 0.000 0.219 12 G HA3 -0.226 3.735 3.960 0.001 0.000 0.219 12 G C 1.016 175.882 174.900 -0.057 0.000 1.119 12 G CA 0.628 45.663 45.100 -0.107 0.000 0.766 12 G HN 0.149 nan 8.290 nan 0.000 0.552 13 D N -0.351 120.035 120.400 -0.023 0.000 2.355 13 D HA 0.001 4.641 4.640 0.001 0.000 0.218 13 D C 2.165 178.483 176.300 0.030 0.000 1.004 13 D CA 0.063 54.081 54.000 0.030 0.000 0.880 13 D CB -0.025 40.833 40.800 0.097 0.000 0.911 13 D HN 0.255 nan 8.370 nan 0.000 0.528 14 C N 0.897 120.204 119.300 0.011 0.000 2.413 14 C HA -0.077 4.383 4.460 0.001 0.000 0.277 14 C C 2.802 177.789 174.990 -0.005 0.000 1.265 14 C CA 1.096 60.132 59.018 0.031 0.000 1.752 14 C CB -1.117 26.630 27.740 0.012 0.000 1.998 14 C HN 0.442 nan 8.230 nan 0.000 0.489 15 G N 0.626 109.414 108.800 -0.020 0.000 2.459 15 G HA2 -0.239 3.721 3.960 0.001 0.000 0.217 15 G HA3 -0.239 3.721 3.960 0.001 0.000 0.217 15 G C 1.210 176.092 174.900 -0.030 0.000 1.183 15 G CA 1.349 46.434 45.100 -0.024 0.000 0.776 15 G HN 0.486 nan 8.290 nan 0.000 0.552 16 D N 0.610 120.996 120.400 -0.023 0.000 2.117 16 D HA -0.074 4.567 4.640 0.001 0.000 0.197 16 D C 2.580 178.837 176.300 -0.072 0.000 0.987 16 D CA 0.576 54.560 54.000 -0.025 0.000 0.829 16 D CB -0.201 40.597 40.800 -0.003 0.000 0.961 16 D HN 0.387 nan 8.370 nan 0.000 0.460 17 I N 0.450 120.965 120.570 -0.092 0.000 2.226 17 I HA -0.236 3.934 4.170 0.001 0.000 0.245 17 I C 2.368 178.315 176.117 -0.284 0.000 1.100 17 I CA 0.451 61.611 61.300 -0.233 0.000 1.374 17 I CB -0.124 37.792 38.000 -0.139 0.000 1.057 17 I HN -0.004 nan 8.210 nan 0.000 0.413 18 L N 0.986 122.121 121.223 -0.146 0.000 2.046 18 L HA -0.174 4.167 4.340 0.001 0.000 0.208 18 L C 2.602 179.395 176.870 -0.129 0.000 1.077 18 L CA 1.757 56.523 54.840 -0.124 0.000 0.747 18 L CB -0.560 41.462 42.059 -0.061 0.000 0.896 18 L HN 0.059 nan 8.230 nan 0.000 0.432 19 R N -0.881 119.558 120.500 -0.102 0.000 2.081 19 R HA -0.130 4.211 4.340 0.001 0.000 0.235 19 R C 2.252 178.483 176.300 -0.115 0.000 1.131 19 R CA 1.803 57.857 56.100 -0.076 0.000 0.960 19 R CB -0.492 29.788 30.300 -0.034 0.000 0.856 19 R HN 0.382 nan 8.270 nan 0.000 0.436 20 L N 0.139 121.259 121.223 -0.172 0.000 2.156 20 L HA -0.114 4.226 4.340 0.001 0.000 0.208 20 L C 2.277 178.971 176.870 -0.292 0.000 1.095 20 L CA 0.912 55.634 54.840 -0.198 0.000 0.770 20 L CB -0.287 41.732 42.059 -0.067 0.000 0.914 20 L HN 0.179 nan 8.230 nan 0.000 0.439 21 I N -0.331 120.011 120.570 -0.381 0.000 2.208 21 I HA -0.310 3.861 4.170 0.001 0.000 0.245 21 I C 2.739 178.789 176.117 -0.112 0.000 1.097 21 I CA 1.335 62.522 61.300 -0.189 0.000 1.363 21 I CB -0.274 37.612 38.000 -0.191 0.000 1.051 21 I HN 0.199 nan 8.210 nan 0.000 0.413 22 R N 0.346 120.775 120.500 -0.119 0.000 2.096 22 R HA -0.156 4.184 4.340 0.001 0.000 0.235 22 R C 2.206 178.452 176.300 -0.091 0.000 1.127 22 R CA 1.093 57.149 56.100 -0.074 0.000 0.968 22 R CB -0.207 30.061 30.300 -0.054 0.000 0.861 22 R HN 0.373 nan 8.270 nan 0.000 0.440 23 E N 0.745 120.831 120.200 -0.189 0.000 2.072 23 E HA -0.181 4.170 4.350 0.001 0.000 0.191 23 E C 1.998 178.405 176.600 -0.322 0.000 0.985 23 E CA 0.853 57.094 56.400 -0.265 0.000 0.801 23 E CB -0.242 29.166 29.700 -0.487 0.000 0.750 23 E HN 0.166 nan 8.360 nan 0.000 0.452 24 L N 0.941 121.878 121.223 -0.475 0.000 2.056 24 L HA -0.015 4.326 4.340 0.001 0.000 0.207 24 L C 2.195 179.126 176.870 0.101 0.000 1.078 24 L CA 1.906 56.647 54.840 -0.166 0.000 0.749 24 L CB -0.691 41.335 42.059 -0.055 0.000 0.901 24 L HN 0.027 nan 8.230 nan 0.000 0.433 25 A N -0.558 122.292 122.820 0.049 0.000 1.908 25 A HA -0.270 4.050 4.320 0.001 0.000 0.218 25 A C 2.263 179.911 177.584 0.108 0.000 1.181 25 A CA 1.867 53.953 52.037 0.083 0.000 0.627 25 A CB -0.743 18.281 19.000 0.040 0.000 0.818 25 A HN 0.567 nan 8.150 nan 0.000 0.445 26 E N -0.801 119.453 120.200 0.090 0.000 2.072 26 E HA -0.166 4.184 4.350 0.001 0.000 0.191 26 E C 1.660 178.354 176.600 0.157 0.000 0.985 26 E CA 1.385 57.843 56.400 0.096 0.000 0.801 26 E CB -0.533 29.212 29.700 0.074 0.000 0.750 26 E HN 0.533 nan 8.360 nan 0.000 0.452 27 F N 1.578 121.590 119.950 0.104 0.000 2.120 27 F HA -0.179 4.348 4.527 0.001 0.000 0.300 27 F C 1.818 177.771 175.800 0.255 0.000 1.095 27 F CA 2.051 60.166 58.000 0.191 0.000 1.249 27 F CB -0.003 39.174 39.000 0.294 0.000 0.995 27 F HN 0.097 nan 8.300 nan 0.000 0.480 28 E N 0.149 120.596 120.200 0.413 0.000 2.481 28 E HA -0.075 4.275 4.350 0.001 0.000 0.195 28 E C -0.104 176.639 176.600 0.238 0.000 1.047 28 E CA 0.394 57.042 56.400 0.415 0.000 0.867 28 E CB -0.054 29.862 29.700 0.360 0.000 0.858 28 E HN 0.355 nan 8.360 nan 0.000 0.513 29 K N 0.601 121.064 120.400 0.104 0.000 3.585 29 K HA -0.197 4.124 4.320 0.001 0.000 0.275 29 K C -0.357 176.274 176.600 0.052 0.000 1.026 29 K CA 0.208 56.514 56.287 0.030 0.000 0.800 29 K CB -1.853 30.616 32.500 -0.053 0.000 1.401 29 K HN 0.190 nan 8.250 nan 0.000 0.453 36 I N 1.485 122.062 120.570 0.012 0.000 2.406 36 I HA 0.275 4.445 4.170 0.001 0.000 0.290 36 I C 0.800 176.924 176.117 0.012 0.000 0.999 36 I CA -0.861 60.450 61.300 0.019 0.000 1.124 36 I CB 1.938 39.946 38.000 0.014 0.000 1.289 36 I HN 0.143 nan 8.210 nan 0.000 0.441 37 S N 3.264 118.975 115.700 0.018 0.000 2.646 37 S HA 0.251 4.721 4.470 0.001 0.000 0.276 37 S C 0.856 175.465 174.600 0.014 0.000 1.222 37 S CA -0.616 57.591 58.200 0.010 0.000 1.014 37 S CB 2.117 65.322 63.200 0.008 0.000 0.991 37 S HN 0.781 nan 8.310 nan 0.000 0.533 38 E N 0.670 120.872 120.200 0.004 0.000 2.118 38 E HA -0.269 4.081 4.350 0.001 0.000 0.195 38 E C 1.821 178.427 176.600 0.009 0.000 0.992 38 E CA 1.572 57.974 56.400 0.004 0.000 0.804 38 E CB -0.177 29.517 29.700 -0.011 0.000 0.741 38 E HN 0.892 nan 8.360 nan 0.000 0.458 39 E N 0.101 120.300 120.200 -0.001 0.000 2.049 39 E HA -0.262 4.088 4.350 0.001 0.000 0.198 39 E C 1.974 178.578 176.600 0.007 0.000 1.007 39 E CA 1.374 57.770 56.400 -0.006 0.000 0.809 39 E CB -0.249 29.444 29.700 -0.011 0.000 0.749 39 E HN 0.315 nan 8.360 nan 0.000 0.450 40 A N 0.726 123.559 122.820 0.021 0.000 1.892 40 A HA -0.204 4.116 4.320 0.001 0.000 0.218 40 A C 2.189 179.819 177.584 0.078 0.000 1.188 40 A CA 1.633 53.692 52.037 0.036 0.000 0.631 40 A CB -0.826 18.207 19.000 0.056 0.000 0.822 40 A HN 0.329 nan 8.150 nan 0.000 0.447 41 L N -0.788 120.507 121.223 0.120 0.000 2.013 41 L HA -0.209 4.132 4.340 0.001 0.000 0.212 41 L C 2.753 179.766 176.870 0.240 0.000 1.073 41 L CA 2.151 57.120 54.840 0.214 0.000 0.753 41 L CB -0.482 41.682 42.059 0.176 0.000 0.890 41 L HN 0.340 nan 8.230 nan 0.000 0.432 42 R N -1.124 119.465 120.500 0.149 0.000 2.081 42 R HA -0.168 4.173 4.340 0.001 0.000 0.235 42 R C 2.245 178.614 176.300 0.116 0.000 1.131 42 R CA 1.363 57.528 56.100 0.109 0.000 0.960 42 R CB -0.406 29.851 30.300 -0.071 0.000 0.856 42 R HN 0.444 nan 8.270 nan 0.000 0.436 43 A N 1.171 123.994 122.820 0.005 0.000 1.855 43 A HA -0.155 4.165 4.320 0.001 0.000 0.215 43 A C 1.583 179.038 177.584 -0.215 0.000 1.191 43 A CA 1.677 53.662 52.037 -0.088 0.000 0.613 43 A CB -0.358 18.576 19.000 -0.109 0.000 0.829 43 A HN 0.201 nan 8.150 nan 0.000 0.442 44 D N -0.440 119.793 120.400 -0.278 0.000 2.149 44 D HA -0.035 4.605 4.640 0.001 0.000 0.201 44 D C 1.882 177.685 176.300 -0.829 0.000 0.972 44 D CA 1.471 55.114 54.000 -0.596 0.000 0.835 44 D CB -0.534 40.078 40.800 -0.314 0.000 0.966 44 D HN 0.455 nan 8.370 nan 0.000 0.476 45 G N -1.672 106.740 108.800 -0.647 0.000 2.939 45 G HA2 0.041 4.002 3.960 0.001 0.000 0.210 45 G HA3 0.041 4.002 3.960 0.001 0.000 0.210 45 G C 0.694 174.995 174.900 -0.998 0.000 1.160 45 G CA -0.055 44.475 45.100 -0.951 0.000 0.770 45 G HN 0.186 nan 8.290 nan 0.000 0.543 46 F N -0.749 119.028 119.950 -0.289 0.000 2.975 46 F HA 0.290 4.817 4.527 0.001 0.000 0.366 46 F C 2.144 177.851 175.800 -0.155 0.000 1.071 46 F CA -0.607 57.292 58.000 -0.167 0.000 1.102 46 F CB 0.037 38.974 39.000 -0.104 0.000 1.176 46 F HN 0.088 nan 8.300 nan 0.000 0.545 47 G N 0.604 109.366 108.800 -0.063 0.000 2.480 47 G HA2 -0.240 3.721 3.960 0.001 0.000 0.169 47 G HA3 -0.240 3.721 3.960 0.001 0.000 0.169 47 G C 0.875 175.741 174.900 -0.057 0.000 1.566 47 G CA 1.776 46.824 45.100 -0.087 0.000 0.887 47 G HN 0.239 nan 8.290 nan 0.000 0.423 48 D N -1.625 118.728 120.400 -0.077 0.000 2.840 48 D HA 0.049 4.690 4.640 0.001 0.000 0.277 48 D C 0.656 176.953 176.300 -0.004 0.000 1.066 48 D CA 0.362 54.343 54.000 -0.031 0.000 0.979 48 D CB 0.262 41.045 40.800 -0.029 0.000 1.157 48 D HN 0.226 nan 8.370 nan 0.000 0.466 49 N N -0.092 118.611 118.700 0.006 0.000 2.989 49 N HA -0.081 4.659 4.740 0.001 0.000 0.247 49 N C -2.567 172.898 175.510 -0.076 0.000 1.119 49 N CA 0.449 53.496 53.050 -0.004 0.000 0.755 49 N CB -1.374 37.102 38.487 -0.019 0.000 1.100 49 N HN 0.304 nan 8.380 nan 0.000 0.550 50 P HA 0.298 nan 4.420 nan 0.000 0.284 50 P C 0.804 178.016 177.300 -0.146 0.000 1.253 50 P CA -0.453 62.465 63.100 -0.304 0.000 0.800 50 P CB 0.346 31.771 31.700 -0.458 0.000 0.961 51 F N 1.122 120.796 119.950 -0.460 0.000 2.259 51 F HA 0.028 4.555 4.527 0.001 0.000 0.298 51 F C 1.110 176.792 175.800 -0.196 0.000 1.088 51 F CA 0.804 58.641 58.000 -0.272 0.000 1.358 51 F CB -0.827 38.087 39.000 -0.142 0.000 1.040 51 F HN 0.363 nan 8.300 nan 0.000 0.505 52 Y N -3.688 116.527 120.300 -0.141 0.000 2.764 52 Y HA 0.611 5.161 4.550 0.001 0.000 0.331 52 Y C -1.003 174.480 175.900 -0.695 0.000 1.280 52 Y CA -2.080 55.884 58.100 -0.227 0.000 1.065 52 Y CB 0.848 39.312 38.460 0.006 0.000 1.319 52 Y HN -0.163 nan 8.280 nan 0.000 0.453 53 H N -0.291 118.639 119.070 -0.232 0.000 2.771 53 H HA 0.631 5.187 4.556 0.001 0.000 0.361 53 H C -1.469 173.631 175.328 -0.379 0.000 1.108 53 H CA -0.885 54.849 56.048 -0.524 0.000 1.201 53 H CB 2.193 31.320 29.762 -1.059 0.000 1.681 53 H HN 0.873 nan 8.280 nan 0.000 0.534 54 C N 3.868 123.113 119.300 -0.092 0.000 2.379 54 C HA 0.520 4.981 4.460 0.001 0.000 0.323 54 C C 0.284 175.349 174.990 0.125 0.000 1.262 54 C CA -0.705 58.353 59.018 0.066 0.000 1.581 54 C CB 0.405 28.194 27.740 0.081 0.000 2.221 54 C HN 0.521 nan 8.230 nan 0.000 0.497 55 L N 3.674 125.009 121.223 0.187 0.000 2.334 55 L HA 0.803 5.143 4.340 0.001 0.000 0.276 55 L C -0.080 176.891 176.870 0.169 0.000 1.014 55 L CA -0.454 54.483 54.840 0.162 0.000 0.815 55 L CB 1.578 43.719 42.059 0.136 0.000 1.268 55 L HN 0.597 nan 8.230 nan 0.000 0.428 56 V N -0.070 119.924 119.914 0.134 0.000 2.628 56 V HA 0.901 5.021 4.120 0.001 0.000 0.306 56 V C -0.106 176.033 176.094 0.076 0.000 1.045 56 V CA -0.712 61.665 62.300 0.129 0.000 0.905 56 V CB 1.612 33.504 31.823 0.115 0.000 0.997 56 V HN 0.796 nan 8.190 nan 0.000 0.436 57 A N 3.201 126.057 122.820 0.061 0.000 2.260 57 A HA 0.758 5.078 4.320 0.001 0.000 0.314 57 A C -0.160 177.413 177.584 -0.019 0.000 1.257 57 A CA -0.439 51.605 52.037 0.011 0.000 0.871 57 A CB 0.590 19.587 19.000 -0.006 0.000 1.166 57 A HN 1.089 nan 8.150 nan 0.000 0.522 58 E N 3.266 123.447 120.200 -0.031 0.000 2.246 58 E HA 0.471 4.822 4.350 0.001 0.000 0.266 58 E C -1.135 175.427 176.600 -0.062 0.000 0.880 58 E CA -0.661 55.712 56.400 -0.044 0.000 0.762 58 E CB 1.020 30.714 29.700 -0.010 0.000 1.180 58 E HN 0.578 nan 8.360 nan 0.000 0.416 59 I N 5.628 126.139 120.570 -0.099 0.000 2.395 59 I HA 0.241 4.412 4.170 0.001 0.000 0.289 59 I C 0.293 176.389 176.117 -0.035 0.000 1.023 59 I CA -0.346 60.907 61.300 -0.078 0.000 1.350 59 I CB 0.520 38.451 38.000 -0.116 0.000 1.409 59 I HN 0.583 nan 8.210 nan 0.000 0.507 69 P HA 0.605 nan 4.420 nan 0.000 0.282 69 P C -0.479 176.814 177.300 -0.011 0.000 1.249 69 P CA -0.447 62.649 63.100 -0.006 0.000 0.806 69 P CB 1.066 32.764 31.700 -0.004 0.000 0.984 70 C N -0.625 118.656 119.300 -0.031 0.000 2.797 70 C HA 0.659 5.120 4.460 0.001 0.000 0.306 70 C C -0.285 174.665 174.990 -0.067 0.000 1.207 70 C CA -0.949 58.047 59.018 -0.037 0.000 1.507 70 C CB 0.869 28.590 27.740 -0.032 0.000 2.028 70 C HN 0.379 nan 8.230 nan 0.000 0.475 71 V N 3.415 123.306 119.914 -0.038 0.000 2.432 71 V HA 0.390 4.511 4.120 0.001 0.000 0.271 71 V C 0.986 177.053 176.094 -0.045 0.000 1.046 71 V CA 0.418 62.702 62.300 -0.026 0.000 0.945 71 V CB 1.256 33.089 31.823 0.017 0.000 0.992 71 V HN 1.116 nan 8.190 nan 0.000 0.471 72 V N 2.004 121.859 119.914 -0.099 0.000 3.477 72 V HA 0.794 4.915 4.120 0.001 0.000 0.297 72 V C 0.521 176.618 176.094 0.006 0.000 1.433 72 V CA 0.634 62.847 62.300 -0.145 0.000 1.052 72 V CB 0.198 31.665 31.823 -0.594 0.000 0.895 72 V HN 0.901 nan 8.190 nan 0.000 0.438 73 G N 0.017 108.869 108.800 0.087 0.000 2.576 73 G HA2 0.625 4.585 3.960 0.001 0.000 0.290 73 G HA3 0.625 4.585 3.960 0.001 0.000 0.290 73 G C -1.757 173.307 174.900 0.273 0.000 1.442 73 G CA -0.146 45.056 45.100 0.170 0.000 0.792 73 G HN 1.018 nan 8.290 nan 0.000 0.491 74 Y N -1.765 118.595 120.300 0.100 0.000 2.689 74 Y HA 0.851 5.401 4.550 0.001 0.000 0.333 74 Y C -0.170 175.776 175.900 0.076 0.000 1.208 74 Y CA -1.135 57.013 58.100 0.081 0.000 1.055 74 Y CB 1.231 39.741 38.460 0.083 0.000 1.304 74 Y HN 1.243 nan 8.280 nan 0.000 0.455 75 G N 1.332 110.112 108.800 -0.034 0.000 2.612 75 G HA2 0.697 4.657 3.960 0.001 0.000 0.298 75 G HA3 0.697 4.657 3.960 0.001 0.000 0.298 75 G C -2.107 172.853 174.900 0.101 0.000 1.336 75 G CA -1.094 43.923 45.100 -0.139 0.000 0.953 75 G HN 0.754 nan 8.290 nan 0.000 0.482 76 I N 1.084 121.690 120.570 0.059 0.000 2.498 76 I HA 0.461 4.631 4.170 0.001 0.000 0.290 76 I C -0.913 175.245 176.117 0.068 0.000 1.032 76 I CA -0.983 60.380 61.300 0.104 0.000 1.073 76 I CB 2.120 40.185 38.000 0.108 0.000 1.251 76 I HN 0.690 nan 8.210 nan 0.000 0.426 77 Y N 5.651 125.954 120.300 0.005 0.000 2.609 77 Y HA 0.813 5.364 4.550 0.001 0.000 0.342 77 Y C -1.461 174.417 175.900 -0.035 0.000 1.058 77 Y CA -1.257 56.730 58.100 -0.188 0.000 1.055 77 Y CB 1.195 39.480 38.460 -0.292 0.000 1.292 77 Y HN 0.498 nan 8.280 nan 0.000 0.476 78 Y N -1.174 119.204 120.300 0.131 0.000 2.677 78 Y HA 0.773 5.324 4.550 0.001 0.000 0.334 78 Y C -1.892 174.003 175.900 -0.008 0.000 1.154 78 Y CA -2.696 55.422 58.100 0.030 0.000 1.070 78 Y CB 0.922 39.462 38.460 0.132 0.000 1.294 78 Y HN 0.482 nan 8.280 nan 0.000 0.475 79 F N 2.423 122.691 119.950 0.530 0.000 2.404 79 F HA 0.658 5.185 4.527 0.001 0.000 0.345 79 F C 0.445 176.464 175.800 0.366 0.000 1.110 79 F CA -0.785 57.433 58.000 0.364 0.000 1.130 79 F CB 1.119 40.283 39.000 0.274 0.000 1.129 79 F HN 0.602 nan 8.300 nan 0.000 0.500 80 I N -0.324 120.544 120.570 0.496 0.000 3.660 80 I HA 0.707 4.877 4.170 0.001 0.000 0.287 80 I C -1.983 174.393 176.117 0.432 0.000 1.142 80 I CA -1.157 60.378 61.300 0.391 0.000 1.121 80 I CB 2.276 40.468 38.000 0.319 0.000 1.373 80 I HN 0.384 nan 8.210 nan 0.000 0.473 81 Y N 0.244 120.634 120.300 0.151 0.000 2.519 81 Y HA 0.616 5.167 4.550 0.001 0.000 0.336 81 Y C -0.853 175.107 175.900 0.101 0.000 1.089 81 Y CA -0.677 57.496 58.100 0.122 0.000 1.025 81 Y CB 2.141 40.661 38.460 0.100 0.000 1.318 81 Y HN 0.719 nan 8.280 nan 0.000 0.452 82 S N 1.235 116.813 115.700 -0.204 0.000 2.482 82 S HA 0.351 4.822 4.470 0.001 0.000 0.303 82 S C 0.593 175.129 174.600 -0.107 0.000 1.091 82 S CA 0.109 58.257 58.200 -0.087 0.000 1.057 82 S CB 1.122 64.278 63.200 -0.073 0.000 1.031 82 S HN 0.838 nan 8.310 nan 0.000 0.485 83 T N 1.381 116.025 114.554 0.150 0.000 3.085 83 T HA 0.036 4.387 4.350 0.001 0.000 0.263 83 T C 0.850 175.706 174.700 0.259 0.000 1.127 83 T CA 0.372 62.606 62.100 0.223 0.000 1.103 83 T CB -0.310 68.736 68.868 0.297 0.000 0.921 83 T HN 0.710 nan 8.240 nan 0.000 0.510 84 W N 1.495 122.759 121.300 -0.061 0.000 2.683 84 W HA 0.456 5.117 4.660 0.001 0.000 0.267 84 W C 2.043 178.516 176.519 -0.077 0.000 1.243 84 W CA -0.223 57.095 57.345 -0.044 0.000 1.380 84 W CB 0.256 29.706 29.460 -0.016 0.000 1.063 84 W HN 0.104 nan 8.180 nan 0.000 0.599 85 K N -0.796 119.656 120.400 0.087 0.000 2.425 85 K HA 0.412 4.733 4.320 0.001 0.000 0.201 85 K C 1.221 177.731 176.600 -0.150 0.000 1.128 85 K CA 0.930 57.210 56.287 -0.011 0.000 1.000 85 K CB 0.789 33.291 32.500 0.003 0.000 0.961 85 K HN 0.118 nan 8.250 nan 0.000 0.555 86 G N 2.302 110.863 108.800 -0.398 0.000 2.496 86 G HA2 -0.302 3.659 3.960 0.001 0.000 0.243 86 G HA3 -0.302 3.659 3.960 0.001 0.000 0.243 86 G C -0.804 173.684 174.900 -0.686 0.000 1.176 86 G CA -0.434 44.193 45.100 -0.788 0.000 0.940 86 G HN 0.223 nan 8.290 nan 0.000 0.573 87 R N 0.986 121.379 120.500 -0.177 0.000 2.502 87 R HA 0.441 4.782 4.340 0.001 0.000 0.292 87 R C -0.281 176.079 176.300 0.100 0.000 0.998 87 R CA 1.196 57.371 56.100 0.125 0.000 1.056 87 R CB 0.096 30.489 30.300 0.155 0.000 0.939 87 R HN 0.549 nan 8.270 nan 0.000 0.411 88 T N 3.233 117.911 114.554 0.207 0.000 2.916 88 T HA 0.436 4.787 4.350 0.001 0.000 0.305 88 T C -0.168 174.702 174.700 0.284 0.000 1.119 88 T CA -0.639 61.576 62.100 0.191 0.000 1.008 88 T CB 1.694 70.635 68.868 0.123 0.000 1.129 88 T HN 0.324 nan 8.240 nan 0.000 0.480 89 I N 1.878 122.573 120.570 0.207 0.000 2.498 89 I HA 0.474 4.645 4.170 0.001 0.000 0.301 89 I C -1.182 175.003 176.117 0.112 0.000 0.984 89 I CA -0.938 60.421 61.300 0.098 0.000 1.204 89 I CB 1.431 39.345 38.000 -0.143 0.000 1.362 89 I HN 0.637 nan 8.210 nan 0.000 0.471 90 Y N 6.326 126.528 120.300 -0.164 0.000 2.331 90 Y HA 0.444 4.995 4.550 0.001 0.000 0.334 90 Y C -1.032 174.645 175.900 -0.371 0.000 0.960 90 Y CA -0.959 56.988 58.100 -0.255 0.000 1.130 90 Y CB 1.496 39.736 38.460 -0.365 0.000 1.164 90 Y HN 0.378 nan 8.280 nan 0.000 0.458 91 L N 6.428 127.309 121.223 -0.571 0.000 2.268 91 L HA 0.331 4.671 4.340 0.001 0.000 0.289 91 L C 0.733 177.294 176.870 -0.516 0.000 1.064 91 L CA 0.348 54.952 54.840 -0.394 0.000 0.824 91 L CB 0.738 42.646 42.059 -0.251 0.000 1.202 91 L HN 0.874 nan 8.230 nan 0.000 0.433 92 E N 2.464 122.518 120.200 -0.243 0.000 2.042 92 E HA 0.019 4.370 4.350 0.001 0.000 0.189 92 E C -0.417 176.164 176.600 -0.033 0.000 0.974 92 E CA 1.081 57.478 56.400 -0.006 0.000 0.806 92 E CB 0.343 30.182 29.700 0.231 0.000 0.769 92 E HN 0.675 nan 8.360 nan 0.000 0.451 93 D N -0.385 119.981 120.400 -0.056 0.000 2.481 93 D HA 0.435 5.076 4.640 0.001 0.000 0.244 93 D C -1.028 175.118 176.300 -0.256 0.000 1.057 93 D CA -0.400 53.535 54.000 -0.109 0.000 0.848 93 D CB 1.933 42.709 40.800 -0.040 0.000 1.388 93 D HN 0.237 nan 8.370 nan 0.000 0.475 94 I N 1.942 122.366 120.570 -0.244 0.000 2.644 94 I HA 0.549 4.720 4.170 0.001 0.000 0.291 94 I C -2.227 173.782 176.117 -0.179 0.000 1.180 94 I CA -0.790 60.343 61.300 -0.278 0.000 1.040 94 I CB 1.568 39.489 38.000 -0.131 0.000 1.255 94 I HN 0.369 nan 8.210 nan 0.000 0.422 95 Y N 6.283 126.348 120.300 -0.392 0.000 2.480 95 Y HA 0.687 5.238 4.550 0.001 0.000 0.329 95 Y C -1.866 173.970 175.900 -0.105 0.000 1.127 95 Y CA -0.418 57.545 58.100 -0.228 0.000 1.037 95 Y CB 1.585 39.970 38.460 -0.124 0.000 1.320 95 Y HN 0.379 nan 8.280 nan 0.000 0.446 99 E N -0.459 119.684 120.200 -0.095 0.000 2.209 99 E HA -0.146 4.205 4.350 0.001 0.000 0.196 99 E C 0.525 176.837 176.600 -0.481 0.000 0.993 99 E CA 1.117 57.328 56.400 -0.314 0.000 0.819 99 E CB -0.190 29.223 29.700 -0.479 0.000 0.745 99 E HN 0.520 nan 8.360 nan 0.000 0.477 100 Y N -0.038 120.237 120.300 -0.042 0.000 2.485 100 Y HA 0.196 4.747 4.550 0.001 0.000 0.260 100 Y C 0.629 176.487 175.900 -0.070 0.000 1.173 100 Y CA -0.286 57.786 58.100 -0.048 0.000 1.252 100 Y CB 0.361 38.797 38.460 -0.040 0.000 1.123 100 Y HN -0.227 nan 8.280 nan 0.000 0.524 101 R N -0.206 120.289 120.500 -0.008 0.000 2.615 101 R HA 0.384 4.725 4.340 0.001 0.000 0.270 101 R C 1.113 177.395 176.300 -0.031 0.000 1.081 101 R CA 0.408 56.483 56.100 -0.043 0.000 1.154 101 R CB 0.214 30.463 30.300 -0.084 0.000 1.063 101 R HN 0.389 nan 8.270 nan 0.000 0.519 102 G N 1.179 109.959 108.800 -0.033 0.000 2.273 102 G HA2 -0.316 3.645 3.960 0.001 0.000 0.280 102 G HA3 -0.316 3.645 3.960 0.001 0.000 0.280 102 G C 0.218 175.112 174.900 -0.011 0.000 1.047 102 G CA 0.968 46.054 45.100 -0.025 0.000 0.869 102 G HN 0.739 nan 8.290 nan 0.000 0.502 103 Q N -1.828 117.973 119.800 0.002 0.000 2.088 103 Q HA 0.489 4.829 4.340 0.001 0.000 0.270 103 Q C 1.252 177.261 176.000 0.015 0.000 0.854 103 Q CA 0.100 55.911 55.803 0.015 0.000 1.104 103 Q CB 0.539 29.298 28.738 0.036 0.000 1.251 103 Q HN 1.600 nan 8.270 nan 0.000 0.436 104 G N 1.156 109.957 108.800 0.002 0.000 2.179 104 G HA2 -0.319 3.642 3.960 0.001 0.000 0.260 104 G HA3 -0.319 3.642 3.960 0.001 0.000 0.260 104 G C 0.669 175.568 174.900 -0.002 0.000 0.977 104 G CA 0.527 45.627 45.100 -0.000 0.000 0.641 104 G HN 0.444 nan 8.290 nan 0.000 0.533 105 I N 0.955 121.523 120.570 -0.002 0.000 2.202 105 I HA -0.017 4.154 4.170 0.001 0.000 0.242 105 I C 3.004 179.109 176.117 -0.021 0.000 1.091 105 I CA 1.639 62.933 61.300 -0.009 0.000 1.368 105 I CB -0.570 37.426 38.000 -0.007 0.000 1.058 105 I HN 0.257 nan 8.210 nan 0.000 0.410 106 G N 0.100 108.882 108.800 -0.031 0.000 2.418 106 G HA2 -0.225 3.735 3.960 0.001 0.000 0.217 106 G HA3 -0.225 3.735 3.960 0.001 0.000 0.217 106 G C 1.762 176.662 174.900 0.001 0.000 1.158 106 G CA 0.959 46.041 45.100 -0.029 0.000 0.771 106 G HN 0.349 nan 8.290 nan 0.000 0.545 107 S N 0.362 116.064 115.700 0.005 0.000 2.382 107 S HA -0.071 4.400 4.470 0.001 0.000 0.228 107 S C 2.231 176.836 174.600 0.009 0.000 1.027 107 S CA 1.351 59.563 58.200 0.020 0.000 0.991 107 S CB -0.152 63.056 63.200 0.012 0.000 0.823 107 S HN 0.439 nan 8.310 nan 0.000 0.469 108 K N 0.725 121.123 120.400 -0.003 0.000 2.097 108 K HA 0.057 4.378 4.320 0.001 0.000 0.205 108 K C 1.926 178.511 176.600 -0.025 0.000 1.050 108 K CA 0.997 57.277 56.287 -0.012 0.000 0.938 108 K CB -0.271 32.223 32.500 -0.010 0.000 0.718 108 K HN 0.344 nan 8.250 nan 0.000 0.442 109 I N 0.873 121.428 120.570 -0.026 0.000 2.226 109 I HA -0.280 3.891 4.170 0.001 0.000 0.245 109 I C 2.180 178.254 176.117 -0.073 0.000 1.100 109 I CA 1.234 62.508 61.300 -0.044 0.000 1.374 109 I CB -0.248 37.726 38.000 -0.043 0.000 1.057 109 I HN 0.091 nan 8.210 nan 0.000 0.413 110 I N 0.775 121.325 120.570 -0.033 0.000 2.179 110 I HA -0.308 3.862 4.170 0.001 0.000 0.242 110 I C 2.494 178.577 176.117 -0.056 0.000 1.088 110 I CA 1.577 62.870 61.300 -0.012 0.000 1.357 110 I CB -0.349 37.709 38.000 0.098 0.000 1.051 110 I HN 0.125 nan 8.210 nan 0.000 0.409 111 K N 0.489 120.872 120.400 -0.027 0.000 2.103 111 K HA -0.259 4.061 4.320 0.001 0.000 0.207 111 K C 2.147 178.682 176.600 -0.109 0.000 1.048 111 K CA 1.439 57.702 56.287 -0.041 0.000 0.930 111 K CB -0.157 32.334 32.500 -0.016 0.000 0.716 111 K HN 0.040 nan 8.250 nan 0.000 0.444 112 K N 1.145 121.473 120.400 -0.120 0.000 2.097 112 K HA -0.095 4.225 4.320 0.001 0.000 0.205 112 K C 1.759 178.196 176.600 -0.270 0.000 1.050 112 K CA 1.062 57.261 56.287 -0.145 0.000 0.938 112 K CB -0.177 32.266 32.500 -0.095 0.000 0.718 112 K HN -0.093 nan 8.250 nan 0.000 0.442 113 V N 0.940 120.615 119.914 -0.399 0.000 2.343 113 V HA -0.229 3.891 4.120 0.001 0.000 0.247 113 V C 2.341 177.947 176.094 -0.815 0.000 1.051 113 V CA 1.931 63.805 62.300 -0.709 0.000 1.036 113 V CB -0.896 30.406 31.823 -0.868 0.000 0.654 113 V HN 0.490 nan 8.190 nan 0.000 0.451 114 A N -0.311 122.096 122.820 -0.688 0.000 1.902 114 A HA -0.262 4.058 4.320 0.001 0.000 0.217 114 A C 2.166 179.617 177.584 -0.221 0.000 1.181 114 A CA 1.997 53.798 52.037 -0.393 0.000 0.623 114 A CB -0.470 18.507 19.000 -0.038 0.000 0.818 114 A HN 0.634 nan 8.150 nan 0.000 0.443 115 E N -0.449 119.639 120.200 -0.187 0.000 2.051 115 E HA -0.139 4.212 4.350 0.001 0.000 0.192 115 E C 1.998 178.519 176.600 -0.131 0.000 0.991 115 E CA 1.377 57.705 56.400 -0.120 0.000 0.799 115 E CB -0.329 29.316 29.700 -0.091 0.000 0.748 115 E HN 0.373 nan 8.360 nan 0.000 0.449 116 V N 1.528 121.322 119.914 -0.200 0.000 2.332 116 V HA -0.328 3.792 4.120 0.001 0.000 0.248 116 V C 2.331 178.335 176.094 -0.151 0.000 1.055 116 V CA 1.869 64.056 62.300 -0.189 0.000 1.038 116 V CB -0.867 30.759 31.823 -0.327 0.000 0.651 116 V HN 0.349 nan 8.190 nan 0.000 0.450 117 A N 0.069 122.748 122.820 -0.234 0.000 1.859 117 A HA -0.233 4.088 4.320 0.001 0.000 0.217 117 A C 2.208 179.780 177.584 -0.021 0.000 1.198 117 A CA 2.290 54.261 52.037 -0.111 0.000 0.629 117 A CB -0.703 18.212 19.000 -0.142 0.000 0.830 117 A HN 0.504 nan 8.150 nan 0.000 0.446 118 L N -0.913 120.289 121.223 -0.035 0.000 2.083 118 L HA -0.209 4.131 4.340 0.001 0.000 0.209 118 L C 2.408 179.274 176.870 -0.006 0.000 1.083 118 L CA 1.863 56.698 54.840 -0.008 0.000 0.752 118 L CB -0.789 41.264 42.059 -0.009 0.000 0.899 118 L HN 0.482 nan 8.230 nan 0.000 0.433 119 D N 0.192 120.582 120.400 -0.017 0.000 2.182 119 D HA -0.174 4.467 4.640 0.001 0.000 0.201 119 D C 1.711 178.011 176.300 -0.001 0.000 0.986 119 D CA 1.103 55.098 54.000 -0.008 0.000 0.847 119 D CB 0.238 41.031 40.800 -0.012 0.000 0.942 119 D HN 0.001 nan 8.370 nan 0.000 0.467 120 K N -0.708 119.699 120.400 0.012 0.000 2.397 120 K HA 0.264 4.585 4.320 0.001 0.000 0.202 120 K C 0.948 177.542 176.600 -0.010 0.000 1.022 120 K CA 0.517 56.801 56.287 -0.004 0.000 1.141 120 K CB 0.700 33.231 32.500 0.053 0.000 0.857 120 K HN 0.204 nan 8.250 nan 0.000 0.514 121 G N 1.478 110.283 108.800 0.009 0.000 2.176 121 G HA2 -0.269 3.691 3.960 0.001 0.000 0.252 121 G HA3 -0.269 3.691 3.960 0.001 0.000 0.252 121 G C 0.083 175.007 174.900 0.039 0.000 1.024 121 G CA 0.064 45.173 45.100 0.016 0.000 0.755 121 G HN 0.335 nan 8.290 nan 0.000 0.507 122 C N 1.406 120.744 119.300 0.062 0.000 2.239 122 C HA 0.620 5.080 4.460 0.001 0.000 0.325 122 C C 1.993 177.025 174.990 0.070 0.000 1.231 122 C CA 0.145 59.219 59.018 0.092 0.000 1.652 122 C CB 0.691 28.528 27.740 0.162 0.000 2.284 122 C HN 0.853 nan 8.230 nan 0.000 0.499 123 S N 2.524 118.257 115.700 0.055 0.000 2.481 123 S HA -0.041 4.430 4.470 0.001 0.000 0.231 123 S C 0.387 175.028 174.600 0.067 0.000 0.996 123 S CA 0.423 58.652 58.200 0.048 0.000 0.942 123 S CB -0.098 63.118 63.200 0.027 0.000 0.768 123 S HN 0.931 nan 8.310 nan 0.000 0.520 124 Q N -0.596 119.259 119.800 0.092 0.000 2.534 124 Q HA 0.673 5.013 4.340 0.001 0.000 0.290 124 Q C -1.280 174.835 176.000 0.191 0.000 0.991 124 Q CA -1.357 54.499 55.803 0.088 0.000 0.783 124 Q CB 1.160 29.900 28.738 0.003 0.000 1.470 124 Q HN 0.369 nan 8.270 nan 0.000 0.406 125 F N -1.583 118.314 119.950 -0.088 0.000 2.601 125 F HA 0.788 5.316 4.527 0.001 0.000 0.309 125 F C -1.250 174.456 175.800 -0.156 0.000 1.089 125 F CA -1.065 56.862 58.000 -0.122 0.000 0.940 125 F CB 2.006 40.898 39.000 -0.179 0.000 1.273 125 F HN 0.728 nan 8.300 nan 0.000 0.450 126 R N 2.589 123.047 120.500 -0.069 0.000 2.778 126 R HA 0.903 5.243 4.340 0.001 0.000 0.277 126 R C -1.780 174.245 176.300 -0.458 0.000 0.977 126 R CA -0.887 55.105 56.100 -0.180 0.000 0.950 126 R CB 1.980 32.328 30.300 0.080 0.000 1.165 126 R HN 0.929 nan 8.270 nan 0.000 0.474 127 L N -0.440 120.508 121.223 -0.457 0.000 2.600 127 L HA 0.895 5.235 4.340 0.001 0.000 0.257 127 L C -1.630 175.088 176.870 -0.253 0.000 1.048 127 L CA -0.992 53.463 54.840 -0.642 0.000 0.869 127 L CB 1.669 43.364 42.059 -0.608 0.000 1.482 127 L HN 0.632 nan 8.230 nan 0.000 0.408 128 A N 0.561 123.269 122.820 -0.187 0.000 2.365 128 A HA 0.935 5.255 4.320 0.001 0.000 0.318 128 A C -1.120 176.447 177.584 -0.029 0.000 1.091 128 A CA -0.537 51.501 52.037 0.001 0.000 0.763 128 A CB 1.859 20.795 19.000 -0.107 0.000 1.248 128 A HN 1.578 nan 8.150 nan 0.000 0.442 129 V N 3.420 123.347 119.914 0.021 0.000 2.971 129 V HA 0.538 4.659 4.120 0.001 0.000 0.309 129 V C -1.059 174.975 176.094 -0.100 0.000 1.130 129 V CA -0.791 61.496 62.300 -0.020 0.000 0.964 129 V CB 1.952 33.833 31.823 0.097 0.000 1.029 129 V HN 0.879 nan 8.190 nan 0.000 0.427 130 L N 4.634 125.693 121.223 -0.273 0.000 2.416 130 L HA 0.316 4.657 4.340 0.001 0.000 0.272 130 L C 1.247 177.854 176.870 -0.439 0.000 1.161 130 L CA -0.172 54.413 54.840 -0.426 0.000 0.845 130 L CB 0.944 42.493 42.059 -0.850 0.000 1.119 130 L HN 0.930 nan 8.230 nan 0.000 0.464 131 D N 1.955 122.218 120.400 -0.228 0.000 2.310 131 D HA -0.226 4.415 4.640 0.001 0.000 0.212 131 D C 1.692 177.969 176.300 -0.039 0.000 0.965 131 D CA 0.834 54.772 54.000 -0.103 0.000 0.879 131 D CB -0.155 40.634 40.800 -0.018 0.000 0.921 131 D HN 0.712 nan 8.370 nan 0.000 0.510 132 W N 0.287 121.594 121.300 0.011 0.000 2.595 132 W HA 0.119 4.780 4.660 0.001 0.000 0.257 132 W C 0.411 176.936 176.519 0.009 0.000 1.267 132 W CA -0.323 57.021 57.345 -0.001 0.000 1.300 132 W CB -0.905 28.543 29.460 -0.021 0.000 1.120 132 W HN -0.153 nan 8.180 nan 0.000 0.618 133 N N 2.330 120.852 118.700 -0.296 0.000 3.245 133 N HA -0.013 4.727 4.740 0.001 0.000 0.296 133 N C 1.272 176.731 175.510 -0.086 0.000 1.254 133 N CA 0.160 53.094 53.050 -0.194 0.000 1.190 133 N CB 0.205 38.360 38.487 -0.553 0.000 1.460 133 N HN 0.073 nan 8.380 nan 0.000 0.538 134 Q N 0.738 120.548 119.800 0.016 0.000 2.224 134 Q HA -0.014 4.327 4.340 0.001 0.000 0.203 134 Q C 1.342 177.308 176.000 -0.056 0.000 0.970 134 Q CA 0.923 56.716 55.803 -0.018 0.000 0.865 134 Q CB 0.179 28.930 28.738 0.022 0.000 0.922 134 Q HN 0.555 nan 8.270 nan 0.000 0.445 135 R N 0.333 120.816 120.500 -0.029 0.000 2.092 135 R HA 0.025 4.365 4.340 0.001 0.000 0.231 135 R C 1.266 177.454 176.300 -0.186 0.000 1.119 135 R CA 0.674 56.734 56.100 -0.068 0.000 0.970 135 R CB -0.240 30.053 30.300 -0.012 0.000 0.864 135 R HN 0.092 nan 8.270 nan 0.000 0.440 139 L N 1.301 122.393 121.223 -0.219 0.000 2.017 139 L HA -0.097 4.244 4.340 0.001 0.000 0.208 139 L C 2.172 179.012 176.870 -0.051 0.000 1.073 139 L CA 1.977 56.717 54.840 -0.167 0.000 0.745 139 L CB -0.816 41.108 42.059 -0.226 0.000 0.894 139 L HN 0.020 nan 8.230 nan 0.000 0.432 140 Y N 0.508 120.774 120.300 -0.057 0.000 2.165 140 Y HA -0.235 4.315 4.550 0.001 0.000 0.286 140 Y C 2.526 178.381 175.900 -0.075 0.000 1.155 140 Y CA 1.393 59.448 58.100 -0.076 0.000 1.164 140 Y CB -1.189 37.213 38.460 -0.096 0.000 0.978 140 Y HN 0.263 nan 8.280 nan 0.000 0.513 141 K N -0.083 120.362 120.400 0.074 0.000 2.057 141 K HA -0.107 4.214 4.320 0.001 0.000 0.207 141 K C 2.422 179.026 176.600 0.008 0.000 1.049 141 K CA 1.168 57.468 56.287 0.022 0.000 0.931 141 K CB -0.426 32.075 32.500 0.003 0.000 0.714 141 K HN 0.254 nan 8.250 nan 0.000 0.440 142 A N 1.304 124.125 122.820 0.001 0.000 1.940 142 A HA -0.123 4.197 4.320 0.001 0.000 0.219 142 A C 1.929 179.518 177.584 0.008 0.000 1.176 142 A CA 1.296 53.332 52.037 -0.002 0.000 0.631 142 A CB -0.521 18.472 19.000 -0.012 0.000 0.814 142 A HN 0.196 nan 8.150 nan 0.000 0.446 143 L N -1.594 119.644 121.223 0.025 0.000 2.591 143 L HA 0.228 4.569 4.340 0.001 0.000 0.228 143 L C 1.587 178.457 176.870 -0.000 0.000 1.133 143 L CA 0.542 55.398 54.840 0.026 0.000 0.880 143 L CB -0.003 42.092 42.059 0.060 0.000 1.033 143 L HN 0.601 nan 8.230 nan 0.000 0.450 144 G N -0.568 108.224 108.800 -0.012 0.000 2.192 144 G HA2 -0.188 3.772 3.960 0.001 0.000 0.193 144 G HA3 -0.188 3.772 3.960 0.001 0.000 0.193 144 G C 0.361 175.221 174.900 -0.068 0.000 0.999 144 G CA -0.182 44.897 45.100 -0.036 0.000 0.659 144 G HN 0.410 nan 8.290 nan 0.000 0.503 145 A N 0.339 123.114 122.820 -0.076 0.000 2.386 145 A HA 0.649 4.969 4.320 0.001 0.000 0.248 145 A C 0.415 177.959 177.584 -0.066 0.000 1.082 145 A CA 0.226 52.193 52.037 -0.118 0.000 0.789 145 A CB 0.379 19.303 19.000 -0.126 0.000 1.025 145 A HN 0.330 nan 8.150 nan 0.000 0.490 146 Q N 1.081 120.834 119.800 -0.079 0.000 2.256 146 Q HA 0.238 4.579 4.340 0.001 0.000 0.257 146 Q C -1.161 174.822 176.000 -0.030 0.000 0.936 146 Q CA -0.598 55.180 55.803 -0.043 0.000 0.903 146 Q CB 1.743 30.457 28.738 -0.040 0.000 1.263 146 Q HN 0.728 nan 8.270 nan 0.000 0.440 147 D N 2.991 123.389 120.400 -0.003 0.000 2.374 147 D HA 0.095 4.736 4.640 0.001 0.000 0.240 147 D C 0.582 176.900 176.300 0.031 0.000 1.229 147 D CA 0.003 54.013 54.000 0.016 0.000 0.895 147 D CB 0.491 41.304 40.800 0.022 0.000 1.046 147 D HN 0.490 nan 8.370 nan 0.000 0.498 148 L N 2.586 123.836 121.223 0.046 0.000 2.418 148 L HA -0.048 4.292 4.340 0.001 0.000 0.218 148 L C 2.154 179.152 176.870 0.214 0.000 1.125 148 L CA 0.353 55.270 54.840 0.128 0.000 0.835 148 L CB -0.195 41.927 42.059 0.105 0.000 0.953 148 L HN 0.335 nan 8.230 nan 0.000 0.454 149 T N -0.094 114.536 114.554 0.126 0.000 2.674 149 T HA -0.183 4.167 4.350 0.001 0.000 0.265 149 T C 1.751 176.490 174.700 0.065 0.000 1.039 149 T CA 1.502 63.663 62.100 0.102 0.000 1.150 149 T CB -0.055 68.833 68.868 0.034 0.000 0.864 149 T HN 0.381 nan 8.240 nan 0.000 0.427 150 E N 0.776 121.001 120.200 0.042 0.000 2.072 150 E HA -0.020 4.331 4.350 0.001 0.000 0.191 150 E C 2.536 179.147 176.600 0.018 0.000 0.985 150 E CA 0.944 57.359 56.400 0.025 0.000 0.801 150 E CB -0.176 29.534 29.700 0.017 0.000 0.750 150 E HN 0.444 nan 8.360 nan 0.000 0.452 151 A N 1.170 124.004 122.820 0.024 0.000 1.897 151 A HA -0.174 4.146 4.320 0.001 0.000 0.215 151 A C 1.742 179.319 177.584 -0.011 0.000 1.181 151 A CA 1.406 53.450 52.037 0.010 0.000 0.620 151 A CB -0.110 18.901 19.000 0.017 0.000 0.821 151 A HN 0.140 nan 8.150 nan 0.000 0.443 152 E N -2.906 117.291 120.200 -0.005 0.000 2.485 152 E HA 0.325 4.676 4.350 0.001 0.000 0.213 152 E C 0.889 177.322 176.600 -0.278 0.000 0.923 152 E CA 0.332 56.655 56.400 -0.127 0.000 1.054 152 E CB 0.606 30.256 29.700 -0.083 0.000 1.077 152 E HN 0.705 nan 8.360 nan 0.000 0.509 153 G N 1.469 110.186 108.800 -0.138 0.000 2.148 153 G HA2 -0.213 3.748 3.960 0.001 0.000 0.203 153 G HA3 -0.213 3.748 3.960 0.001 0.000 0.203 153 G C -0.483 174.402 174.900 -0.026 0.000 0.993 153 G CA -0.465 44.581 45.100 -0.091 0.000 0.661 153 G HN 0.141 nan 8.290 nan 0.000 0.518 154 W N 1.349 122.660 121.300 0.019 0.000 2.322 154 W HA 0.543 5.203 4.660 0.001 0.000 0.328 154 W C 1.014 177.560 176.519 0.046 0.000 1.395 154 W CA -0.002 57.326 57.345 -0.028 0.000 1.267 154 W CB 0.304 29.647 29.460 -0.194 0.000 1.259 154 W HN 0.168 nan 8.180 nan 0.000 0.560 155 H N 3.273 122.438 119.070 0.158 0.000 2.481 155 H HA 0.201 4.757 4.556 0.001 0.000 0.333 155 H C -0.607 174.818 175.328 0.162 0.000 1.066 155 H CA -1.227 54.896 56.048 0.125 0.000 1.209 155 H CB 1.057 30.954 29.762 0.226 0.000 1.445 155 H HN 0.099 nan 8.280 nan 0.000 0.488 156 F N 2.978 123.080 119.950 0.254 0.000 2.543 156 F HA 0.049 4.576 4.527 0.001 0.000 0.375 156 F C 0.069 175.963 175.800 0.157 0.000 1.075 156 F CA 0.329 58.459 58.000 0.216 0.000 1.225 156 F CB -0.060 38.998 39.000 0.097 0.000 1.099 156 F HN 0.350 nan 8.300 nan 0.000 0.561 157 F N 2.338 122.476 119.950 0.313 0.000 2.492 157 F HA 0.551 5.078 4.527 0.001 0.000 0.327 157 F C -0.103 175.799 175.800 0.170 0.000 1.079 157 F CA -1.087 57.019 58.000 0.177 0.000 0.967 157 F CB 1.712 40.792 39.000 0.133 0.000 1.169 157 F HN 0.417 nan 8.300 nan 0.000 0.472 158 C N 4.685 124.097 119.300 0.186 0.000 2.481 158 C HA 0.722 5.182 4.460 0.001 0.000 0.324 158 C C -1.256 173.775 174.990 0.067 0.000 1.170 158 C CA -0.965 58.160 59.018 0.179 0.000 1.361 158 C CB -0.724 27.072 27.740 0.093 0.000 1.977 158 C HN 0.601 nan 8.230 nan 0.000 0.459 159 F N 4.212 124.234 119.950 0.119 0.000 2.420 159 F HA 0.588 5.115 4.527 0.001 0.000 0.342 159 F C 0.611 176.445 175.800 0.057 0.000 1.113 159 F CA -0.096 57.959 58.000 0.092 0.000 1.059 159 F CB 1.326 40.375 39.000 0.082 0.000 1.128 159 F HN 0.518 nan 8.300 nan 0.000 0.475 160 Q N 1.395 121.311 119.800 0.194 0.000 2.365 160 Q HA 0.578 4.919 4.340 0.001 0.000 0.269 160 Q C 0.611 176.677 176.000 0.110 0.000 1.061 160 Q CA -0.455 55.422 55.803 0.124 0.000 0.816 160 Q CB 2.487 31.269 28.738 0.073 0.000 1.325 160 Q HN 0.893 nan 8.270 nan 0.000 0.446 161 G N 1.984 110.834 108.800 0.083 0.000 2.629 161 G HA2 -0.390 3.570 3.960 0.001 0.000 0.313 161 G HA3 -0.390 3.570 3.960 0.001 0.000 0.313 161 G C 0.846 175.790 174.900 0.074 0.000 1.217 161 G CA 0.535 45.673 45.100 0.064 0.000 0.994 161 G HN 0.691 nan 8.290 nan 0.000 0.549 162 E N 1.037 121.277 120.200 0.068 0.000 2.160 162 E HA -0.094 4.257 4.350 0.001 0.000 0.195 162 E C 2.999 179.661 176.600 0.104 0.000 0.991 162 E CA 1.754 58.196 56.400 0.070 0.000 0.810 162 E CB -0.610 29.124 29.700 0.056 0.000 0.742 162 E HN 0.754 nan 8.360 nan 0.000 0.466 163 A N 0.548 123.455 122.820 0.145 0.000 1.902 163 A HA -0.161 4.159 4.320 0.001 0.000 0.217 163 A C 2.432 180.210 177.584 0.324 0.000 1.181 163 A CA 2.040 54.227 52.037 0.251 0.000 0.623 163 A CB -0.778 18.376 19.000 0.257 0.000 0.818 163 A HN 0.224 nan 8.150 nan 0.000 0.443 164 T N -0.392 114.301 114.554 0.232 0.000 2.821 164 T HA -0.107 4.244 4.350 0.001 0.000 0.267 164 T C 2.024 176.736 174.700 0.019 0.000 1.046 164 T CA 1.384 63.531 62.100 0.077 0.000 1.139 164 T CB -0.221 68.683 68.868 0.060 0.000 0.871 164 T HN 0.503 nan 8.240 nan 0.000 0.454 165 R N 1.025 121.553 120.500 0.047 0.000 2.081 165 R HA -0.011 4.330 4.340 0.001 0.000 0.235 165 R C 2.523 178.839 176.300 0.027 0.000 1.131 165 R CA 1.161 57.277 56.100 0.027 0.000 0.960 165 R CB -0.127 30.192 30.300 0.032 0.000 0.856 165 R HN 0.373 nan 8.270 nan 0.000 0.436 166 K N 0.396 120.830 120.400 0.056 0.000 2.057 166 K HA -0.112 4.209 4.320 0.001 0.000 0.206 166 K C 2.027 178.650 176.600 0.038 0.000 1.050 166 K CA 0.758 57.080 56.287 0.058 0.000 0.935 166 K CB -0.218 32.336 32.500 0.090 0.000 0.715 166 K HN 0.002 nan 8.250 nan 0.000 0.439 167 L N 1.409 122.646 121.223 0.023 0.000 2.043 167 L HA -0.164 4.177 4.340 0.001 0.000 0.212 167 L C 1.993 178.807 176.870 -0.093 0.000 1.075 167 L CA 1.884 56.669 54.840 -0.091 0.000 0.752 167 L CB -0.719 41.113 42.059 -0.378 0.000 0.891 167 L HN 0.125 nan 8.230 nan 0.000 0.432 168 A N -0.821 121.955 122.820 -0.073 0.000 2.239 168 A HA 0.385 4.705 4.320 0.001 0.000 0.209 168 A C 1.381 178.948 177.584 -0.029 0.000 1.171 168 A CA 0.734 52.738 52.037 -0.055 0.000 0.768 168 A CB -1.614 17.359 19.000 -0.044 0.000 0.790 168 A HN 0.819 nan 8.150 nan 0.000 0.478 169 G N 0.000 108.790 108.800 -0.017 0.000 5.446 169 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 169 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 169 G CA 0.000 45.098 45.100 -0.004 0.000 0.502 169 G HN 0.000 nan 8.290 nan 0.000 0.925